Materials Data on Cs2B2S3O13 by Materials Project

Abstract

Cs2B2S3O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.79 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.42 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three SO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.41–1.52 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three SO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.40–1.53 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.55 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.57 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one B3+, and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one B3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one B3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one B3+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one B3+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom.